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PTY: XPD Pattern
 
Database of Zeolite Structures
 
Framework Type PTY
Powder Diffraction Pattern for PST-30
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
    set UVW at: U =   V =   W =
    FWHM =
    FWHM =
  FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space Group: P-1   (# 
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)		   
  Cell parameters: a = 7.1348 Å b = 9.1207Å c = 9.1051 Å
    α = 84.28° β = 83.35° γ = 87.83 °
  Chemical Formula |H0.8 (H2O)4.2| [Al0.8Si9.2O20]-PTY
  Refinement: X-ray Rietveld refinement, R52=0.053, Rwp=0.073, Rexp = 0.0374
  Reference: Jo, D. and Hong, S.B.
Angew. Chem. Int. Ed., 58, 13845-13848 (2019)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
    
  Si1
Si
0.6502 0.3462 0.1505 1 1.81
  Si2
Si
0.2394 0.3913 0.0903 1 1.81
  Si3
Si
0.0388 0.8254 0.0153 1 1.81
  Si4
Si
0.0467 0.6211 0.3026 1 1.81
  Si5
Si
0.2894 0.5522 0.5513 1 1.81
  O1
O
0.7101 0.3438 0.3157 1 2.62
  O2
O
0.7072 0.5021 0.059 1 2.62
  O3
O
0.758 0.2137 0.0692 1 2.62
  O4
O
0.1138 0.4831 0.2098 1 2.62
  O5
O
0.1217 0.2551 0.0542 1 2.62
  O6
O
0.0338 0.7674 0.1895 1 2.62
  O7
O
0.1593 0.4115 0.6087 1 2.62
  O8
O
0.197 0.6432 0.4158 1 2.62
  O9
O
0.4272 0.3285 0.1584 1 2.62
  O10
O
0 0 0 1 2.62
  O11
O
0.5 0.5 0.5 1 2.62
  Ow1
O
0.4763 0.9257 0.2286 0.572 6.3
  Ow2
O
0.0894 0.0481 0.4235 0.416 6.3
  Ow3
O
0.3467 0.001 0.5332 0.554 6.3


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